(2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide

C28H59N5O — CID 44592861

IUPAC(2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide
SMILESCCCCCCCCCCCCCCCNC1CCN(CCNC(=O)[C@@H](N)CCCCN)CC1
InChIInChI=1S/C28H59N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-31-26-18-23-33(24-19-26)25-22-32-28(34)27(30)17-14-15-20-29/h26-27,31H,2-25,29-30H2,1H3,(H,32,34)/t27-/m0/s1
InChIKeyAQBZTQCUQKJWQG-MHZLTWQESA-N
MW481.81 g/mol
LogP4.70
Rot. Bonds23

About (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide

(2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide (PubChem CID 44592861) has the molecular formula C28H59N5O and a molecular weight of 481.81 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide
PubChem CID44592861
Molecular FormulaC28H59N5O
Molecular Weight481.81 g/mol
Exact Mass481.47
IUPAC Name(2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide
SMILESCCCCCCCCCCCCCCCNC1CCN(CCNC(=O)[C@@H](N)CCCCN)CC1
InChIInChI=1S/C28H59N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-31-26-18-23-33(24-19-26)25-22-32-28(34)27(30)17-14-15-20-29/h26-27,31H,2-25,29-30H2,1H3,(H,32,34)/t27-/m0/s1
InChIKeyAQBZTQCUQKJWQG-MHZLTWQESA-N
XLogP4.70
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide (CID 44592861) is (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide is CCCCCCCCCCCCCCCNC1CCN(CCNC(=O)[C@@H](N)CCCCN)CC1.
What is the InChIKey of (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide?
The InChIKey is AQBZTQCUQKJWQG-MHZLTWQESA-N. The full InChI is InChI=1S/C28H59N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-31-26-18-23-33(24-19-26)25-22-32-28(34)27(30)17-14-15-20-29/h26-27,31H,2-25,29-30H2,1H3,(H,32,34)/t27-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide?
(2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide has a molecular weight of 481.81 g/mol, XLogP of 4.70, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-[4-(pentadecylamino)piperidin-1-yl]ethyl]hexanamide is sourced from PubChem (CID 44592861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).